About 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline (PubChem CID 58687256) has the molecular formula C28H32N8+2
and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline.
Molecular Properties
| Compound Name | 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline |
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| PubChem CID | 58687256 |
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| Molecular Formula | C28H32N8+2 |
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| Molecular Weight | 480.62 g/mol |
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| Exact Mass | 480.27 |
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| IUPAC Name | 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline |
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| SMILES | Nc1ccc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/N=N/c4ccc(N)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C28H30N8/c29-23-5-9-25(10-6-23)31-33-27-13-19-35(20-14-27)17-3-1-2-4-18-36-21-15-28(16-22-36)34-32-26-11-7-24(30)8-12-26/h5-16,19-22,29-30H,1-4,17-18H2/p+2 |
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| InChIKey | UAZSXKPWXJSRAU-UHFFFAOYSA-P |
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| XLogP | 6.52 |
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| TPSA | 109.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.62 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?
The IUPAC name of 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline (CID 58687256) is 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline.
What is the SMILES notation for 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?
The canonical SMILES for 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline is Nc1ccc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/N=N/c4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?
The InChIKey is UAZSXKPWXJSRAU-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H30N8/c29-23-5-9-25(10-6-23)31-33-27-13-19-35(20-14-27)17-3-1-2-4-18-36-21-15-28(16-22-36)34-32-26-11-7-24(30)8-12-26/h5-16,19-22,29-30H,1-4,17-18H2/p+2.
What are the key properties of 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?
4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline has a molecular weight of 480.62 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline is sourced from PubChem (CID 58687256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).